LiHO
Lithium hydroxide · Lithium hydrate
Lithium hydroxide is a stable, insulating inorganic compound widely used as a critical precursor in the production of lithium-ion battery materials and industrial chemicals.
About Lithium hydroxide
Lithium hydroxide is a thermodynamically stable member of the lithium oxide class, characterized by its wide-gap insulating electronic structure. It serves as a fundamental building block in inorganic chemistry, valued for its reactivity and stability in various synthetic environments.
Beyond its fundamental chemical properties, this compound is essential for the production of high-performance materials. Its role as a precursor in the synthesis of lithium-based compounds makes it a cornerstone of modern electrochemical applications and industrial manufacturing processes.
Key Properties
Cross-validated computational properties for Lithium hydroxide, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiHO. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiHO, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 4.58 | 0.0000 | -1.685 | — |
| P4/nmm (No. 129) | tetragonal | 4.27 | 0.0000 | -1.666 | — |
| P4/nmm (No. 129) | tetragonal | 4.03 | 0.0000 | -5.196 | 1.53 |
| — | — | 4.85 | 0.0041 | -1.681 | — |
| Aem2 (No. 39) | orthorhombic | 4.02 | 0.0042 | -5.192 | 1.38 |
| — | — | 4.90 | 0.0063 | -1.679 | — |
| C2/m (No. 12) | monoclinic | 4.35 | 0.0217 | -1.645 | — |
| P4/nmm (No. 129) | tetragonal | 4.36 | 0.0218 | -1.645 | — |
| — | — | 4.77 | 0.0333 | -1.652 | — |
| — | — | 5.56 | 0.0427 | -1.643 | — |
| P21 (No. 4) | monoclinic | 4.64 | 0.0488 | -1.618 | — |
| — | — | 4.90 | 0.0540 | -1.631 | — |
Applications
Where Lithium hydroxide is used.
Frequently Asked Questions
Common questions about Lithium hydroxide, answered from cross-validated data.
What is LiHO?
Lithium hydroxide is a stable, insulating inorganic compound widely used as a critical precursor in the production of lithium-ion battery materials and industrial chemicals.
What is LiHO used for?
What is the band gap of LiHO?
Is LiHO a metal, semiconductor, or insulator?
Is LiHO thermodynamically stable?
What is the crystal structure of LiHO?
How many polymorphs of LiHO are known?
What elements does LiHO contain?
Where does the data for LiHO come from?
How It Compares
Within the lithium oxides class.
Unlike the complex transition metal oxides in its class such as LiNiO2, LiCoO2, or LiMn2O4, which are primarily utilized for their electrochemical activity in battery cathodes, LiHO functions as a simpler, highly reactive chemical precursor. While Li2O represents the binary oxide baseline for the class, LiHO provides unique handling and solubility characteristics that distinguish it from the more structurally complex silicates and titanates like Li4SiO4 or Li2TiO3.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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